Navigation

HEAS Data Platform · Materials Science Database

Pm2Dy3Pt4

Alexandria ALEX

Alex-ID: agm005678683 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm2Dy3Pt4
Alex-ID
agm005678683
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
431.60
ų
Cell a
7.8025
Å
Cell b
7.6363
Å
Cell c
7.6733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy3Pt4
Pm
4.00 · 22.2%
Dy
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1303
eV/atom
Corrected total energy
-115.6748
eV
Raw total energy
-115.6748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pm2Dy3Pt4

Computed at

2023-06-27 22:13:10.214655

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678683).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005678683
data_agm005678683
_cell_length_a     7.80250
_cell_length_b     7.63627
_cell_length_c     7.67329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.26146
_cell_volume       431.59794
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.58231 0.19710 0.32186 1.00000
  Pm2 Pm 0.91769 0.80290 0.82186 1.00000
  Pm3 Pm 0.41769 0.80290 0.67814 1.00000
  Pm4 Pm 0.08231 0.19710 0.17814 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.74844 0.24402 0.83526 1.00000
  Dy4 Dy 0.75156 0.75598 0.33526 1.00000
  Dy5 Dy 0.25156 0.75598 0.16474 1.00000
  Dy6 Dy 0.24844 0.24402 0.66474 1.00000
  Pt1 Pt 0.86171 0.09080 0.53653 1.00000
  Pt2 Pt 0.63829 0.90920 0.03653 1.00000
  Pt3 Pt 0.13829 0.90920 0.46347 1.00000
  Pt4 Pt 0.36171 0.09080 0.96347 1.00000
  Pt5 Pt 0.87127 0.49609 0.13397 1.00000
  Pt6 Pt 0.62873 0.50391 0.63397 1.00000
  Pt7 Pt 0.12873 0.50391 0.86603 1.00000
  Pt8 Pt 0.37127 0.49609 0.36603 1.00000
Get direct link